Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

63.1K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
63.1K
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

19.2K
19.2K
Empathy02:34

Empathy

10.0K
Some researchers suggest that altruism operates on empathy. Empathy is the capacity to understand another person’s perspective, to feel what he or she feels. An empathetic person makes an emotional connection with others and feels compelled to help (Batson, 1991). Empathy can be expressed in several ways, including cognitive, affective, and motor. 
10.0K
Impression Management Techniques I: Managing Appearances01:29

Impression Management Techniques I: Managing Appearances

196
Appearance is a multidimensional aspect of self-presentation that encompasses observable attributes such as clothing, grooming, speech, and nonverbal behavior. These elements are often strategically managed to align with socially constructed expectations in different settings. For instance, individuals tailor their appearance during job interviews, social gatherings, or athletic events to meet the perceived norms of those environments.Contextual Adaptation and Social SignalsThe research...
196
Mechanical Protein Functions01:58

Mechanical Protein Functions

5.5K
Proteins perform many mechanical functions in a cell. These proteins can be classified into two general categories- proteins that generate mechanical forces and proteins that are subjected to mechanical forces. Proteins providing mechanical support to the structure of the cell, such as keratin, are subjected to mechanical force, whereas proteins involved in cell movement and transport of molecules across cell membranes, such as an ion pump, are examples of generating mechanical force. 
5.5K
Protein Networks02:26

Protein Networks

4.5K
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
4.5K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Correction to "Novel Small Molecule-Derived, Highly Selective Substrates for Fibroblast Activation Protein (FAP)".

ACS medicinal chemistry letters·2026
Same author

Binding Mechanism of UAMC-1110 to Fibroblast Activation Protein.

Journal of chemical information and modeling·2026
Same author

Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.

Journal of chemical information and modeling·2026
Same author

Discovery of 5‑Azaindole Inhibitors of O‑GlcNAcase for the Treatment of Alzheimer's Disease and Related Tauopathies.

ACS medicinal chemistry letters·2026
Same author

Vectorized ULK1/2 and VPS34 Inhibitors for Tissue-Selective Autophagy Inhibition in Oncology.

Journal of medicinal chemistry·2026
Same author

Combining Bayesian and Evidential Uncertainty Quantification for Improved Bioactivity Modeling.

Journal of chemical information and modeling·2025

Related Experiment Video

Updated: Jan 15, 2026

Characterization of the Sense of Agency over the Actions of Neural-machine Interface-operated Prostheses
05:21

Characterization of the Sense of Agency over the Actions of Neural-machine Interface-operated Prostheses

Published on: January 7, 2019

8.3K

MolAgent: Biomolecular Property Estimation in the Agentic Era.

Jose Carlos Gómez-Tamayo1, Joris Tavernier2, Roy Aerts3

  • 1Johnson & Johnson, Beerse 2340, Belgium.

Journal of Chemical Information and Modeling
|October 16, 2025
PubMed
Summary

Agentic AI systems like MolAgent automate molecular property estimation for drug discovery. This framework enables autonomous, expert-level modeling, accelerating the development of new medicines.

More Related Videos

Virtual Hand with Ambiguous Movement between the Self and Other Origin: Sense of Ownership and 'Other-Produced' Agency
08:01

Virtual Hand with Ambiguous Movement between the Self and Other Origin: Sense of Ownership and 'Other-Produced' Agency

Published on: October 28, 2020

6.0K
Characterizing Individual Protein Aggregates by Infrared Nanospectroscopy and Atomic Force Microscopy
12:58

Characterizing Individual Protein Aggregates by Infrared Nanospectroscopy and Atomic Force Microscopy

Published on: September 12, 2019

10.2K

Related Experiment Videos

Last Updated: Jan 15, 2026

Characterization of the Sense of Agency over the Actions of Neural-machine Interface-operated Prostheses
05:21

Characterization of the Sense of Agency over the Actions of Neural-machine Interface-operated Prostheses

Published on: January 7, 2019

8.3K
Virtual Hand with Ambiguous Movement between the Self and Other Origin: Sense of Ownership and 'Other-Produced' Agency
08:01

Virtual Hand with Ambiguous Movement between the Self and Other Origin: Sense of Ownership and 'Other-Produced' Agency

Published on: October 28, 2020

6.0K
Characterizing Individual Protein Aggregates by Infrared Nanospectroscopy and Atomic Force Microscopy
12:58

Characterizing Individual Protein Aggregates by Infrared Nanospectroscopy and Atomic Force Microscopy

Published on: September 12, 2019

10.2K

Area of Science:

  • Artificial Intelligence
  • Computational Chemistry
  • Drug Discovery

Background:

  • Agentic AI systems, powered by large language models (LLMs) and advanced reasoning, are transforming scientific computation.
  • Computer-aided drug design (CADD) involves complex tasks that could be automated by AI.
  • A key challenge is developing AI models for property estimation that match human expert reliability, hindering autonomous drug discovery pipelines.

Purpose of the Study:

  • To present MolAgent, a system-agnostic agentic AI framework for high-fidelity molecular property modeling in early-stage drug discovery.
  • To enable agentic systems to autonomously construct and deploy expert-level classification and regression models for CADD.
  • To overcome the bottleneck in autonomous drug discovery by providing reliable AI-driven property estimation.

Main Methods:

  • MolAgent integrates automated feature engineering, model selection, ensemble methods, and validation frameworks.
  • The platform accepts 2D and 3D structural data for ligands and receptors.
  • It combines traditional molecular descriptors with deep learning features from pretrained encoders.

Main Results:

  • MolAgent autonomously implements expert-level pipelines for molecular property modeling.
  • The framework ensures optimal accuracy and robustness in model construction and deployment.
  • It harmonizes diverse data types and feature extraction methods for comprehensive analysis.

Conclusions:

  • MolAgent facilitates the autonomous execution of end-to-end workflows in CADD.
  • The framework enhances the capabilities of agentic AI systems in drug discovery.
  • Adherence to the Model Context Protocol (MCP) ensures interoperability with diverse AI infrastructures for future pipelines.